• Formula : Cs2NaAl3F12
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.31
    b = 7.31
    c = 7.31
    α = 57.45
    β = 57.45
    γ = 57.45
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 120
  • Band gap = 7.3545 eV
    Direct Gap = 7.371 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure cristalline de Cs2 Na Al3 F12,
    Acta Crystallographica B (24,1968-38,1982) 32, 3190 (1976)

Band structure with spin-orbit coupling